CID 9106675

3-(methanesulfinylmethyl)benzoic acid

Structural Information

Molecular Formula
C9H10O3S
SMILES
CS(=O)CC1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C9H10O3S/c1-13(12)6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
HNKXRQQFQWARSQ-UHFFFAOYSA-N
Compound name
3-(methylsulfinylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.03506 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.042336 139.1
[M+Na]+ 221.024278 146.8
[M-H]- 197.027784 141.8
[M+NH4]+ 216.068883 158.1
[M+K]+ 236.998218 144.2
[M+H-H2O]+ 181.032320 133.6
[M+HCOO]- 243.033261 155.8
[M+CH3COO]- 257.048911 179.8
[M+Na-2H]- 219.009726 140.6
[M]+ 198.03451142 141.3
[M]- 198.03560858 141.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.